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All Journal Molecular and Cellular Biomedical Sciences (MCBS)
Shabirah, Carissa Azmi
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Biochemistry, Genetics & Molecular Biology Dentistry Immunology & microbiology Medicine & Pharmacology Neuroscience

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Bioactive Compounds from Penicillium sp. Inhibit Antiapoptotic Bcl-2, Bcl-XL and Mcl-1: An in silico Study Massardi, Adhie; Bahry, Sandy Samsul; Rahmawati, Nur Anindya; Shabirah, Carissa Azmi; Pangastuti, Artini
Molecular and Cellular Biomedical Sciences Vol 7, No 2 (2023)
Publisher : Cell and BioPharmaceutical Institute

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21705/mcbs.v7i2.330

Abstract

Background: Antiapoptotic Bcl-2 proteins are overexpressed in cancer cells, leading to inhibition of apoptosis and the development of therapeutic resistance. Targeting only one type of antiapoptotic protein may have limited efficacy in cancer therapy. Anticancer drugs capable of inhibiting Bcl-2, Bcl-XL and Mcl-1 simultaneously are necessary to be explored. Penicillium sp. produces various bioactive compounds with anticancer, antibacterial, and antiviral activities. The aim of this research was to determine the best bioactive compound candidates for inhibiting Bcl-2, Bcl-XL, and Mcl-1 proteins.Materials and methods: Molecular docking analysis was conducted to estimate the binding affinity of Penicillium sp. bioactive compounds with Bcl-2, Bcl-XL, and Mcl-1 proteins. Compounds with the lowest binding energies were visualized using PyMol and Ligplot+ and further subjected to drug-likeness testing based on Lipinski's rule of five.Results: Bioactive compounds with the highest binding affinities were verruculogen and wortmannin. Wortmannin complied with Lipinski's rule of five. Meanwhile, verruculogen violated one out of the five rules by having a molecular weight >500 Da. Both compounds could be used as oral drugs.Conclusion: Verruculogen and wortmannin from Penicillium sp. show significant potential as oral anticancer drug candidates.Keywords: Bcl-2, Bcl-XL, Mcl-1, Penicillium sp., in silico
Co-Authors ARTINI PANGASTUTI Bahry, Sandy Samsul Massardi, Adhie Rahmawati, Nur Anindya